[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate

C15H21NO4 — CID 134980033

IUPAC[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
SMILESCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)C=C[C@H]2COC(C)=O
InChIInChI=1S/C15H21NO4/c1-4-7-16-14(18)12-9(2)5-6-11(8-20-10(3)17)13(12)15(16)19/h5-6,9,11-13H,4,7-8H2,1-3H3/t9-,11-,12+,13-/m0/s1
InChIKeyDIWMWMNQNYWBAD-SYEHKZFSSA-N
MW279.34 g/mol
LogP1.38
Rot. Bonds4

About [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate

[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate (PubChem CID 134980033) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
PubChem CID134980033
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
SMILESCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)C=C[C@H]2COC(C)=O
InChIInChI=1S/C15H21NO4/c1-4-7-16-14(18)12-9(2)5-6-11(8-20-10(3)17)13(12)15(16)19/h5-6,9,11-13H,4,7-8H2,1-3H3/t9-,11-,12+,13-/m0/s1
InChIKeyDIWMWMNQNYWBAD-SYEHKZFSSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 101722397
2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 131856954
4-(1,3-Dioxolan-2-yl)-2-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 233923
2-Ethylhexyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692049
Butyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692052
2-O-tert-butyl 4-O-ethyl 1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 53976656
Methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68782200
Undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 70372324
(7-Methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
CID 130276978
(2,7-Dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate
CID 140659920
2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
CID 141274739
2-O-tert-butyl 4-O-ethyl 5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 145825113

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
The IUPAC name of [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate (CID 134980033) is [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate is CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)C=C[C@H]2COC(C)=O.
What is the InChIKey of [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
The InChIKey is DIWMWMNQNYWBAD-SYEHKZFSSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-7-16-14(18)12-9(2)5-6-11(8-20-10(3)17)13(12)15(16)19/h5-6,9,11-13H,4,7-8H2,1-3H3/t9-,11-,12+,13-/m0/s1.
What are the key properties of [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate has a molecular weight of 279.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate is sourced from PubChem (CID 134980033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).